vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 09:11:36
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.130 0.602- 13 2.35 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.405- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.37 1 2.39
5 0.063 0.001 0.538- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.137 0.003 0.713- 104 2.29 28 2.32 4 2.33
9 0.064 0.374 0.606- 13 2.37 21 2.37 108 2.39 12 2.39
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.339- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.535- 14 2.35 1 2.35 110 2.36 9 2.37
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.35
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.37
17 0.062 0.624 0.604- 29 2.37 21 2.37 20 2.37 116 2.42
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.666- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.538- 17 2.37 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.702- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.599- 29 2.33 28 2.36 124 2.39 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.876 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.33 30 2.35 126 2.35 17 2.37
30 0.188 0.750 0.470- 29 2.35 26 2.35 18 2.35 61 2.35
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.405- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.339- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.532- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.375 0.596- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.405- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.339- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 14 2.35 41 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.627 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.405- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.339- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.470- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.535- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.405- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.537- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.999 0.735- 40 2.32 68 2.37 92 2.39
73 0.563 0.377 0.605- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.383 0.667- 80 2.33 105 2.37 88 2.37 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.470- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.746 0.249 0.703- 112 2.32 76 2.33 68 2.34
81 0.562 0.625 0.607- 85 2.38 93 2.39 52 2.39 84 2.40
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.694 0.623 0.669- 113 2.36 88 2.39 81 2.40 96 2.47
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.726 0.501 0.737- 120 2.34 76 2.37 84 2.39
89 0.563 0.870 0.601- 93 2.35 92 2.38 60 2.40 69 2.40
90 0.688 0.875 0.405- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.877 0.670- 89 2.38 121 2.39 72 2.39 96 2.44
93 0.562 0.746 0.536- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.470- 125 2.35 90 2.35 82 2.35 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.729 0.752 0.735- 128 2.42 92 2.44 84 2.47
97 0.812 0.119 0.603- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.128 0.669- 104 2.35 112 2.36 97 2.37 1 2.38
101 0.813 0.000 0.533- 70 2.33 102 2.33 121 2.33 97 2.34
102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.988 0.000 0.718- 8 2.29 124 2.35 100 2.35
105 0.813 0.374 0.595- 109 2.34 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.667- 120 2.32 112 2.35 105 2.38 9 2.39
109 0.813 0.245 0.535- 105 2.34 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.892 0.249 0.730- 80 2.32 108 2.35 100 2.36
113 0.811 0.629 0.596- 125 2.34 84 2.36 117 2.37 116 2.40
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.630 0.669- 120 2.34 113 2.40 17 2.42 128 2.55
117 0.813 0.501 0.533- 86 2.33 118 2.33 105 2.35 113 2.37
118 0.938 0.500 0.470- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.870 0.498 0.702- 108 2.32 88 2.34 116 2.34
121 0.811 0.882 0.603- 101 2.33 124 2.38 125 2.39 92 2.39
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.938 0.873 0.668- 104 2.35 121 2.38 25 2.39 128 2.46
125 0.812 0.757 0.535- 113 2.34 94 2.35 126 2.36 121 2.39
126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.887 0.757 0.740- 132 1.62 96 2.42 124 2.46 116 2.55
129 0.724 0.751 0.867- 131 1.51 130 1.54 133 1.54
130 0.766 0.665 0.888- 129 1.54
131 0.627 0.745 0.876- 129 1.51
132 0.881 0.776 0.816- 128 1.62
133 0.749 0.811 0.923- 129 1.54
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063568400 0.130441980 0.602186730
0.187617380 0.125280850 0.404634650
0.062617380 0.125280850 0.338840600
0.189962750 0.132946270 0.669014360
0.062705670 0.000749950 0.537813710
0.187617380 0.000280850 0.469667260
0.062617380 0.000280850 0.272997790
0.136666710 0.003473450 0.712546540
0.063913470 0.374485450 0.605908910
0.187617380 0.375280850 0.404634650
0.062617380 0.375280850 0.338840600
0.193662570 0.366205620 0.669020500
0.062791130 0.253664930 0.535062540
0.187617380 0.250280850 0.469667260
0.062617380 0.250280850 0.272997790
0.229290810 0.249074150 0.738321690
0.061898810 0.623890080 0.603659020
0.187617380 0.625280850 0.404634650
0.062617380 0.625280850 0.338840600
0.191594870 0.623428050 0.665538460
0.062725800 0.498341230 0.537822170
0.187617380 0.500280850 0.469667260
0.062617380 0.500280850 0.272997790
0.257048830 0.495982220 0.701500030
0.061939460 0.869140530 0.599455360
0.187617380 0.875280850 0.404634650
0.062617380 0.875280850 0.338840600
0.186381360 0.875628920 0.665564370
0.062732640 0.745628560 0.534233210
0.187617380 0.750280850 0.469667260
0.062617380 0.750280850 0.272997790
0.256537030 0.750267070 0.702347370
0.311545170 0.119630960 0.600294530
0.437617380 0.125280850 0.404634650
0.312617380 0.125280850 0.338840600
0.438815110 0.125314780 0.664331260
0.312355290 0.000831630 0.531548730
0.437617380 0.000280850 0.469667260
0.312617380 0.000280850 0.272997790
0.500142750 0.996952070 0.704732930
0.313116700 0.374596960 0.595794610
0.437617380 0.375280850 0.404634650
0.312617380 0.375280850 0.338840600
0.433633000 0.383692140 0.667723680
0.312127100 0.246373730 0.534677910
0.437617380 0.250280850 0.469667260
0.312617380 0.250280850 0.272997790
0.374511380 0.253212840 0.703134530
0.315960440 0.626531250 0.595179190
0.437617380 0.625280850 0.404634650
0.312617380 0.625280850 0.338840600
0.431143820 0.624147790 0.669459600
0.312881990 0.500403860 0.532098240
0.437617380 0.500280850 0.469667260
0.312617380 0.500280850 0.272997790
0.401115050 0.501930620 0.736749310
0.313411400 0.881634010 0.600369080
0.437617380 0.875280850 0.404634650
0.312617380 0.875280850 0.338840600
0.435821360 0.868132790 0.668028110
0.312836510 0.754756650 0.534583390
0.437617380 0.750280850 0.469667260
0.312617380 0.750280850 0.272997790
0.401424880 0.748145270 0.734589730
0.564183450 0.131947840 0.599017740
0.687617380 0.125280850 0.404634650
0.562617380 0.125280850 0.338840600
0.684354570 0.118046460 0.668620300
0.562591980 0.000404190 0.537454360
0.687617380 0.000280850 0.469667260
0.562617380 0.000280850 0.272997790
0.645689490 0.999127880 0.734942920
0.563363050 0.377220740 0.605402780
0.687617380 0.375280850 0.404634650
0.562617380 0.375280850 0.338840600
0.693599480 0.382764330 0.667446560
0.562852040 0.255981000 0.534851760
0.687617380 0.250280850 0.469667260
0.562617380 0.250280850 0.272997790
0.746020710 0.248995830 0.703013830
0.562180420 0.624738300 0.607280160
0.687617380 0.625280850 0.404634650
0.562617380 0.625280850 0.338840600
0.693988610 0.623001530 0.669426140
0.562327690 0.501534140 0.538032740
0.687617380 0.500280850 0.469667260
0.562617380 0.500280850 0.272997790
0.725690770 0.500945240 0.736920200
0.562802620 0.870276260 0.601126190
0.687617380 0.875280850 0.404634650
0.562617380 0.875280850 0.338840600
0.685718860 0.876955000 0.670175840
0.562423080 0.746040430 0.535614130
0.687617380 0.750280850 0.469667260
0.562617380 0.750280850 0.272997790
0.729497010 0.752304070 0.735149620
0.812383220 0.119436430 0.602545140
0.937617380 0.125280850 0.404634650
0.812617380 0.125280850 0.338840600
0.937720440 0.128103190 0.668636960
0.812602000 0.000409650 0.532798020
0.937617380 0.000280850 0.469667260
0.812617380 0.000280850 0.272997790
0.988088280 0.000324330 0.718171750
0.812603030 0.374414870 0.595111490
0.937617380 0.375280850 0.404634650
0.812617380 0.375280850 0.338840600
0.932862810 0.368834330 0.667126760
0.812954510 0.245389740 0.535172450
0.937617380 0.250280850 0.469667260
0.812617380 0.250280850 0.272997790
0.892387220 0.248767330 0.730443380
0.810846410 0.629112740 0.595911630
0.937617380 0.625280850 0.404634650
0.812617380 0.625280850 0.338840600
0.931983450 0.630200090 0.668691110
0.812600770 0.501331130 0.532538310
0.937617380 0.500280850 0.469667260
0.812617380 0.500280850 0.272997790
0.870130520 0.498296650 0.701535270
0.811039730 0.881944010 0.602548090
0.937617380 0.875280850 0.404634650
0.812617380 0.875280850 0.338840600
0.937826620 0.872935810 0.668088580
0.812263290 0.756603270 0.534881240
0.937617380 0.750280850 0.469667260
0.812617380 0.750280850 0.272997790
0.886535270 0.757193110 0.739933690
0.724004080 0.750857440 0.866864400
0.766462030 0.664987470 0.888030340
0.626677640 0.744910580 0.875785980
0.880808520 0.775728820 0.816378550
0.749266020 0.810794890 0.923099550
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
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38 38
39 39
40 40
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44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
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65 65
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94 94
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102 102
103 103
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108 108
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110 110
111 111
112 112
113 113
114 114
115 115
116 116
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119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06356840 0.13044198 0.60218673
0.18761738 0.12528085 0.40463465
0.06261738 0.12528085 0.33884060
0.18996275 0.13294627 0.66901436
0.06270567 0.00074995 0.53781371
0.18761738 0.00028085 0.46966726
0.06261738 0.00028085 0.27299779
0.13666671 0.00347345 0.71254654
0.06391347 0.37448545 0.60590891
0.18761738 0.37528085 0.40463465
0.06261738 0.37528085 0.33884060
0.19366257 0.36620562 0.66902050
0.06279113 0.25366493 0.53506254
0.18761738 0.25028085 0.46966726
0.06261738 0.25028085 0.27299779
0.22929081 0.24907415 0.73832169
0.06189881 0.62389008 0.60365902
0.18761738 0.62528085 0.40463465
0.06261738 0.62528085 0.33884060
0.19159487 0.62342805 0.66553846
0.06272580 0.49834123 0.53782217
0.18761738 0.50028085 0.46966726
0.06261738 0.50028085 0.27299779
0.25704883 0.49598222 0.70150003
0.06193946 0.86914053 0.59945536
0.18761738 0.87528085 0.40463465
0.06261738 0.87528085 0.33884060
0.18638136 0.87562892 0.66556437
0.06273264 0.74562856 0.53423321
0.18761738 0.75028085 0.46966726
0.06261738 0.75028085 0.27299779
0.25653703 0.75026707 0.70234737
0.31154517 0.11963096 0.60029453
0.43761738 0.12528085 0.40463465
0.31261738 0.12528085 0.33884060
0.43881511 0.12531478 0.66433126
0.31235529 0.00083163 0.53154873
0.43761738 0.00028085 0.46966726
0.31261738 0.00028085 0.27299779
0.50014275 0.99695207 0.70473293
0.31311670 0.37459696 0.59579461
0.43761738 0.37528085 0.40463465
0.31261738 0.37528085 0.33884060
0.43363300 0.38369214 0.66772368
0.31212710 0.24637373 0.53467791
0.43761738 0.25028085 0.46966726
0.31261738 0.25028085 0.27299779
0.37451138 0.25321284 0.70313453
0.31596044 0.62653125 0.59517919
0.43761738 0.62528085 0.40463465
0.31261738 0.62528085 0.33884060
0.43114382 0.62414779 0.66945960
0.31288199 0.50040386 0.53209824
0.43761738 0.50028085 0.46966726
0.31261738 0.50028085 0.27299779
0.40111505 0.50193062 0.73674931
0.31341140 0.88163401 0.60036908
0.43761738 0.87528085 0.40463465
0.31261738 0.87528085 0.33884060
0.43582136 0.86813279 0.66802811
0.31283651 0.75475665 0.53458339
0.43761738 0.75028085 0.46966726
0.31261738 0.75028085 0.27299779
0.40142488 0.74814527 0.73458973
0.56418345 0.13194784 0.59901774
0.68761738 0.12528085 0.40463465
0.56261738 0.12528085 0.33884060
0.68435457 0.11804646 0.66862030
0.56259198 0.00040419 0.53745436
0.68761738 0.00028085 0.46966726
0.56261738 0.00028085 0.27299779
0.64568949 0.99912788 0.73494292
0.56336305 0.37722074 0.60540278
0.68761738 0.37528085 0.40463465
0.56261738 0.37528085 0.33884060
0.69359948 0.38276433 0.66744656
0.56285204 0.25598100 0.53485176
0.68761738 0.25028085 0.46966726
0.56261738 0.25028085 0.27299779
0.74602071 0.24899583 0.70301383
0.56218042 0.62473830 0.60728016
0.68761738 0.62528085 0.40463465
0.56261738 0.62528085 0.33884060
0.69398861 0.62300153 0.66942614
0.56232769 0.50153414 0.53803274
0.68761738 0.50028085 0.46966726
0.56261738 0.50028085 0.27299779
0.72569077 0.50094524 0.73692020
0.56280262 0.87027626 0.60112619
0.68761738 0.87528085 0.40463465
0.56261738 0.87528085 0.33884060
0.68571886 0.87695500 0.67017584
0.56242308 0.74604043 0.53561413
0.68761738 0.75028085 0.46966726
0.56261738 0.75028085 0.27299779
0.72949701 0.75230407 0.73514962
0.81238322 0.11943643 0.60254514
0.93761738 0.12528085 0.40463465
0.81261738 0.12528085 0.33884060
0.93772044 0.12810319 0.66863696
0.81260200 0.00040965 0.53279802
0.93761738 0.00028085 0.46966726
0.81261738 0.00028085 0.27299779
0.98808828 0.00032433 0.71817175
0.81260303 0.37441487 0.59511149
0.93761738 0.37528085 0.40463465
0.81261738 0.37528085 0.33884060
0.93286281 0.36883433 0.66712676
0.81295451 0.24538974 0.53517245
0.93761738 0.25028085 0.46966726
0.81261738 0.25028085 0.27299779
0.89238722 0.24876733 0.73044338
0.81084641 0.62911274 0.59591163
0.93761738 0.62528085 0.40463465
0.81261738 0.62528085 0.33884060
0.93198345 0.63020009 0.66869111
0.81260077 0.50133113 0.53253831
0.93761738 0.50028085 0.46966726
0.81261738 0.50028085 0.27299779
0.87013052 0.49829665 0.70153527
0.81103973 0.88194401 0.60254809
0.93761738 0.87528085 0.40463465
0.81261738 0.87528085 0.33884060
0.93782662 0.87293581 0.66808858
0.81226329 0.75660327 0.53488124
0.93761738 0.75028085 0.46966726
0.81261738 0.75028085 0.27299779
0.88653527 0.75719311 0.73993369
0.72400408 0.75085744 0.86686440
0.76646203 0.66498747 0.88803034
0.62667764 0.74491058 0.87578598
0.88080852 0.77572882 0.81637855
0.74926602 0.81079489 0.92309955
position of ions in cartesian coordinates (Angst):
0.97647928 2.00372969 12.56277139
2.88200558 1.92444916 8.44145570
0.96187058 1.92444916 7.06886549
2.91803300 2.04219829 13.95692406
0.96322681 0.01152004 11.21982659
2.88200558 0.00431416 9.79816080
0.96187058 0.00431416 5.69525806
2.09934827 0.05335594 14.86508891
0.98177993 5.75250096 12.64042321
2.88200558 5.76471916 8.44145570
0.96187058 5.76471916 7.06886549
2.97486623 5.62531383 13.95705215
0.96453957 3.89656728 11.16243190
2.88200558 3.84458416 9.79816080
0.96187058 3.84458416 5.69525806
3.52215448 3.82604794 15.40280803
0.95083257 9.58362543 12.59348618
2.88200558 9.60498916 8.44145570
0.96187058 9.60498916 7.06886549
2.94310413 9.57652815 13.88441011
0.96353603 7.65505950 11.22000308
2.88200558 7.68485416 9.79816080
0.96187058 7.68485416 5.69525806
3.94854764 7.61882256 14.63463751
0.95145700 13.35093721 12.50578976
2.88200558 13.44525916 8.44145570
0.96187058 13.44525916 7.06886549
2.86301898 13.45060589 13.88495064
0.96364110 11.45365996 11.14513049
2.88200558 11.52512416 9.79816080
0.96187058 11.52512416 5.69525806
3.94068584 11.52491248 14.65231465
4.78567028 1.83766075 12.52329646
6.72227558 1.92444916 8.44145570
4.80214058 1.92444916 7.06886549
6.74067401 1.92497036 13.85922560
4.79811460 0.01277473 11.08912708
6.72227558 0.00431416 9.79816080
4.80214058 0.00431416 5.69525806
7.68273279 15.31426050 14.70208201
4.80981068 5.75421387 12.42941949
6.72227558 5.76471916 8.44145570
4.80214058 5.76471916 7.06886549
6.66107120 5.89392566 13.92999799
4.79460935 3.78456658 11.15440778
6.72227558 3.84458416 9.79816080
4.80214058 3.84458416 5.69525806
5.75289927 3.88962269 14.66873631
4.85349360 9.62419665 12.41658065
6.72227558 9.60498916 8.44145570
4.80214058 9.60498916 7.06886549
6.62283471 9.58758413 13.96621262
4.80620528 7.68674373 11.10059092
6.72227558 7.68485416 9.79816080
4.80214058 7.68485416 5.69525806
6.16156037 7.71019641 15.37000517
4.81433759 13.54285056 12.52485172
6.72227558 13.44525916 8.44145570
4.80214058 13.44525916 7.06886549
6.69468678 13.33545724 13.93634899
4.80550666 11.59387728 11.15243592
6.72227558 11.52512416 9.79816080
4.80214058 11.52512416 5.69525806
6.16631970 11.49231934 15.32495218
8.66646711 2.02686133 12.49666017
10.56254558 1.92444916 8.44145570
8.64241058 1.92444916 7.06886549
10.51242530 1.81332112 13.94870321
8.64202041 0.00620879 11.21232986
10.56254558 0.00431416 9.79816080
8.64241058 0.00431416 5.69525806
9.91848791 15.34768329 15.33232040
8.65386488 5.79451796 12.62986436
10.56254558 5.76471916 8.44145570
8.64241058 5.76471916 7.06886549
10.65443710 5.87967349 13.92421674
8.64601521 3.93214462 11.15803463
10.56254558 3.84458416 9.79816080
8.64241058 3.84458416 5.69525806
11.45968381 3.82484486 14.66621828
8.63569841 9.59665501 12.66903012
10.56254558 9.60498916 8.44145570
8.64241058 9.60498916 7.06886549
10.66041456 9.56997634 13.96551458
8.63796063 7.70410605 11.22439598
10.56254558 7.68485416 9.79816080
8.64241058 7.68485416 5.69525806
11.14739397 7.69505991 15.37357026
8.64525607 13.36838325 12.54064649
10.56254558 13.44525916 8.44145570
8.64241058 13.44525916 7.06886549
10.53338227 13.47097591 13.98115476
8.63942593 11.45998673 11.17393913
10.56254558 11.52512416 9.79816080
8.64241058 11.52512416 5.69525806
11.20586193 11.55620300 15.33663256
12.47908363 1.83467256 12.57024851
14.40281558 1.92444916 8.44145570
12.48268058 1.92444916 7.06886549
14.40439870 1.96780335 13.94905077
12.48244433 0.00629267 11.11518967
14.40281558 0.00431416 9.79816080
12.48268058 0.00431416 5.69525806
15.17810312 0.00498206 14.98244159
12.48246015 5.75141677 12.41516830
14.40281558 5.76471916 8.44145570
12.48268058 5.76471916 7.06886549
14.32978025 5.66569365 13.91754510
12.48785926 3.76945143 11.16472484
14.40281558 3.84458416 9.79816080
12.48268058 3.84458416 5.69525806
13.70803148 3.82133486 15.23845136
12.45547657 9.66385113 12.43186075
14.40281558 9.60498916 8.44145570
12.48268058 9.60498916 7.06886549
14.31627233 9.68055400 13.95018044
12.48242544 7.70098759 11.10977162
14.40281558 7.68485416 9.79816080
12.48268058 7.68485416 5.69525806
13.36614453 7.65437470 14.63537268
12.45844618 13.54761249 12.57031005
14.40281558 13.44525916 8.44145570
12.48268058 13.44525916 7.06886549
14.40602974 13.40923681 13.93761051
12.47724138 11.62224336 11.15864964
14.40281558 11.52512416 9.79816080
12.48268058 11.52512416 5.69525806
13.61813921 11.63130394 15.43643745
11.12148459 11.53398120 18.08445576
11.77368456 10.21492573 18.52601791
9.62644536 11.44263101 18.27057705
13.53017014 11.91603246 17.03122400
11.50953527 12.45468517 19.25762896
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170283. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12472. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1594
Maximum index for augmentation-charges 521 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0412: real time 0.0412
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.0849: real time 1.0848
SETDIJ: cpu time 0.0856: real time 0.0856
EDDAV: cpu time 6.5981: real time 6.6349
DOS: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 7.7724: real time 7.8090
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1526585E+04 (-0.1224402E+05)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38226.28773501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.84019628
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01894675
eigenvalues EBANDS = -417.34568708
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1526.58451106 eV
energy without entropy = 1526.60345781 energy(sigma->0) = 1526.59082665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.6439: real time 13.6676
DOS: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 13.6461: real time 13.6698
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2023115E+04 (-0.1938943E+04)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38226.28773501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.84019628
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03341132
eigenvalues EBANDS = -2440.51268808
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.53013187 eV
energy without entropy = -496.56354319 energy(sigma->0) = -496.54126898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 9.0206: real time 9.0695
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 9.0228: real time 9.0716
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1686186E+03 (-0.1639035E+03)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38226.28773501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.84019628
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25371888
eigenvalues EBANDS = -2608.84415656
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.14873055 eV
energy without entropy = -664.89501167 energy(sigma->0) = -665.06415759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 6.3762: real time 6.4072
DOS: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 6.3789: real time 6.4099
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8720382E+01 (-0.8642195E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38226.28773501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.84019628
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24908757
eigenvalues EBANDS = -2617.56917033
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.86911302 eV
energy without entropy = -673.62002544 energy(sigma->0) = -673.78608382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 6.0036: real time 6.0337
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1357: real time 0.1408
MIXING: cpu time 0.0336: real time 0.0336
--------------------------------------------
LOOP: cpu time 6.1750: real time 6.2101
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2547866E+00 (-0.2541870E+00)
number of electron 519.9999973 magnetization
augmentation part -30.7985843 magnetization
Broyden mixing:
rms(total) = 0.40843E+01 rms(broyden)= 0.40840E+01
rms(prec ) = 0.42646E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38226.28773501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.84019628
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25003630
eigenvalues EBANDS = -2617.82300822
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.12389963 eV
energy without entropy = -673.87386333 energy(sigma->0) = -674.04055419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0092: real time 1.0088
SETDIJ: cpu time 0.1748: real time 0.1748
EDDAV: cpu time 4.6913: real time 4.7261
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1119: real time 0.1409
MIXING: cpu time 0.0392: real time 0.0393
--------------------------------------------
LOOP: cpu time 6.0289: real time 6.0921
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1309272E+02 (-0.2005513E+01)
number of electron 519.9999967 magnetization
augmentation part -30.4110526 magnetization
Broyden mixing:
rms(total) = 0.24229E+01 rms(broyden)= 0.24229E+01
rms(prec ) = 0.25005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3335
2.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38475.17687847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.51762885
PAW double counting = 25031.94408507 -22768.63958917
entropy T*S EENTRO = -0.06983796
eigenvalues EBANDS = -2364.15055782
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.03117531 eV
energy without entropy = -660.96133735 energy(sigma->0) = -661.00789599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.8971: real time 0.8969
SETDIJ: cpu time 0.0805: real time 0.0805
EDDAV: cpu time 4.9128: real time 4.9479
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.2206: real time 0.2394
MIXING: cpu time 0.0365: real time 0.0365
--------------------------------------------
LOOP: cpu time 6.1501: real time 6.2037
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3261315E+01 (-0.1601247E+01)
number of electron 519.9999973 magnetization
augmentation part -30.0770686 magnetization
Broyden mixing:
rms(total) = 0.60194E+00 rms(broyden)= 0.60188E+00
rms(prec ) = 0.86443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
0.6981 2.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38660.95836443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.47134857
PAW double counting = 52477.21987458 -50220.84634127
entropy T*S EENTRO = -0.13490132
eigenvalues EBANDS = -2189.15801081
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.76985992 eV
energy without entropy = -657.63495860 energy(sigma->0) = -657.72489282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8981: real time 0.8978
SETDIJ: cpu time 0.0778: real time 0.0778
EDDAV: cpu time 5.1449: real time 5.1930
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1309: real time 0.1602
MIXING: cpu time 0.0382: real time 0.0383
--------------------------------------------
LOOP: cpu time 6.2924: real time 6.3694
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2309276E+00 (-0.7096107E+00)
number of electron 519.9999956 magnetization
augmentation part -30.0225956 magnetization
Broyden mixing:
rms(total) = 0.36300E+00 rms(broyden)= 0.36290E+00
rms(prec ) = 0.51892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.4710 0.7947 0.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38690.80570881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1177.01962675
PAW double counting = 56395.52810408 -54139.40312287
entropy T*S EENTRO = -0.02088030
eigenvalues EBANDS = -2161.39692956
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.53893233 eV
energy without entropy = -657.51805203 energy(sigma->0) = -657.53197223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.9672: real time 0.9669
SETDIJ: cpu time 0.0797: real time 0.0796
EDDAV: cpu time 6.1483: real time 6.1868
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4400: real time 0.4451
MIXING: cpu time 0.2552: real time 0.2552
--------------------------------------------
LOOP: cpu time 7.8943: real time 7.9376
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2547460E+00 (-0.2025105E+00)
number of electron 519.9999960 magnetization
augmentation part -30.0220672 magnetization
Broyden mixing:
rms(total) = 0.22184E+00 rms(broyden)= 0.22180E+00
rms(prec ) = 0.29936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.4612 0.8690 0.8690 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38692.19410431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.14857465
PAW double counting = 57851.80262624 -55595.44329230
entropy T*S EENTRO = -0.06169809
eigenvalues EBANDS = -2160.81837513
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.28418637 eV
energy without entropy = -657.22248828 energy(sigma->0) = -657.26362034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.2420: real time 1.2414
SETDIJ: cpu time 0.1294: real time 0.1294
EDDAV: cpu time 9.8366: real time 9.9180
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.4337: real time 0.4493
MIXING: cpu time 0.2715: real time 0.2714
--------------------------------------------
LOOP: cpu time 11.9214: real time 12.0176
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3584665E-01 (-0.7673438E-01)
number of electron 519.9999961 magnetization
augmentation part -30.0287492 magnetization
Broyden mixing:
rms(total) = 0.16948E+00 rms(broyden)= 0.16945E+00
rms(prec ) = 0.23107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.3981 1.2303 1.2303 0.4773 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38695.54729142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.04962954
PAW double counting = 57988.31657385 -55731.75521558
entropy T*S EENTRO = -0.06716526
eigenvalues EBANDS = -2157.72484367
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.24833971 eV
energy without entropy = -657.18117446 energy(sigma->0) = -657.22595130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 3.8586: real time 3.9236
SETDIJ: cpu time 0.0815: real time 0.0815
EDDAV: cpu time 5.4721: real time 5.7499
DOS: cpu time 0.0124: real time 0.0124
CHARGE: cpu time 0.1536: real time 0.1559
MIXING: cpu time 0.2031: real time 0.2111
--------------------------------------------
LOOP: cpu time 9.7826: real time 10.1356
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2563655E-01 (-0.3187530E-01)
number of electron 519.9999961 magnetization
augmentation part -30.0418641 magnetization
Broyden mixing:
rms(total) = 0.10274E+00 rms(broyden)= 0.10272E+00
rms(prec ) = 0.13636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.2972 1.4241 1.4241 0.6868 0.4473 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38704.84469571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.05744089
PAW double counting = 57806.79689530 -55549.88213746
entropy T*S EENTRO = -0.07450168
eigenvalues EBANDS = -2148.74005463
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22270316 eV
energy without entropy = -657.14820149 energy(sigma->0) = -657.19786927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 2.3630: real time 2.4159
SETDIJ: cpu time 0.0890: real time 0.0890
EDDAV: cpu time 5.3277: real time 5.4099
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.1196: real time 0.1372
MIXING: cpu time 0.0504: real time 0.0504
--------------------------------------------
LOOP: cpu time 7.9530: real time 8.1057
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6967422E-02 (-0.1263713E-01)
number of electron 519.9999961 magnetization
augmentation part -30.0507234 magnetization
Broyden mixing:
rms(total) = 0.65408E-01 rms(broyden)= 0.65395E-01
rms(prec ) = 0.85456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
1.9525 1.9525 1.6168 0.9164 0.4407 0.4407 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38710.80571239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.02669587
PAW double counting = 57597.11457141 -55340.01281658
entropy T*S EENTRO = -0.07845713
eigenvalues EBANDS = -2142.98585706
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21573574 eV
energy without entropy = -657.13727861 energy(sigma->0) = -657.18958337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.0855: real time 1.1011
SETDIJ: cpu time 0.0743: real time 0.0742
EDDAV: cpu time 4.8117: real time 4.8870
DOS: cpu time 0.0009: real time 0.0011
CHARGE: cpu time 0.1244: real time 0.1482
MIXING: cpu time 0.0589: real time 0.0589
--------------------------------------------
LOOP: cpu time 6.1564: real time 6.2714
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1196598E-02 (-0.5080476E-02)
number of electron 519.9999962 magnetization
augmentation part -30.0553193 magnetization
Broyden mixing:
rms(total) = 0.43713E-01 rms(broyden)= 0.43708E-01
rms(prec ) = 0.59009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
2.1871 2.1871 1.4348 0.8373 0.7186 0.5110 0.3650 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38715.79716312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.92751586
PAW double counting = 57388.29721638 -55131.08006422
entropy T*S EENTRO = -0.08074329
eigenvalues EBANDS = -2138.20550092
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21453914 eV
energy without entropy = -657.13379585 energy(sigma->0) = -657.18762471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.8896: real time 0.8968
SETDIJ: cpu time 0.0825: real time 0.0825
EDDAV: cpu time 4.7534: real time 4.8283
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.1182: real time 0.1384
MIXING: cpu time 0.0581: real time 0.0581
--------------------------------------------
LOOP: cpu time 5.9046: real time 6.0067
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3117350E-03 (-0.2222474E-02)
number of electron 519.9999961 magnetization
augmentation part -30.0568574 magnetization
Broyden mixing:
rms(total) = 0.35364E-01 rms(broyden)= 0.35359E-01
rms(prec ) = 0.52065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.3078 2.3078 1.4253 1.0088 1.0088 0.4791 0.4327 0.2849 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38719.94283394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.80883124
PAW double counting = 57302.31442932 -55045.06273166
entropy T*S EENTRO = -0.07819765
eigenvalues EBANDS = -2134.21529413
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21422741 eV
energy without entropy = -657.13602976 energy(sigma->0) = -657.18816153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.8732: real time 0.8887
SETDIJ: cpu time 0.0881: real time 0.0881
EDDAV: cpu time 5.2879: real time 5.3766
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.1148: real time 0.1316
MIXING: cpu time 0.0575: real time 0.0575
--------------------------------------------
LOOP: cpu time 6.4242: real time 6.5452
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1263037E-02 (-0.1465705E-02)
number of electron 519.9999961 magnetization
augmentation part -30.0567591 magnetization
Broyden mixing:
rms(total) = 0.23785E-01 rms(broyden)= 0.23781E-01
rms(prec ) = 0.34941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.4966 2.4966 1.6057 1.1801 1.1801 0.5467 0.5467 0.3804 0.2902 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38724.24168607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.67928047
PAW double counting = 57229.32501255 -54972.06226925
entropy T*S EENTRO = -0.07941642
eigenvalues EBANDS = -2130.05455660
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21296437 eV
energy without entropy = -657.13354795 energy(sigma->0) = -657.18649223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.9288: real time 0.9365
SETDIJ: cpu time 0.0875: real time 0.0874
EDDAV: cpu time 9.1639: real time 9.3257
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1327: real time 0.1467
MIXING: cpu time 0.0662: real time 0.0662
--------------------------------------------
LOOP: cpu time 10.3816: real time 10.5650
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.5032103E-03 (-0.6924718E-03)
number of electron 519.9999962 magnetization
augmentation part -30.0553641 magnetization
Broyden mixing:
rms(total) = 0.13262E-01 rms(broyden)= 0.13260E-01
rms(prec ) = 0.19999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.6796 2.6796 1.7189 1.4905 0.8927 0.8927 0.5357 0.4571 0.3746 0.2881
0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38729.06156935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.54330333
PAW double counting = 57148.55279179 -54891.28931906
entropy T*S EENTRO = -0.08056166
eigenvalues EBANDS = -2125.36973143
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21246116 eV
energy without entropy = -657.13189950 energy(sigma->0) = -657.18560727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.9670: real time 0.9907
SETDIJ: cpu time 0.0869: real time 0.0868
EDDAV: cpu time 4.8477: real time 4.9225
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1127: real time 0.1327
MIXING: cpu time 0.0681: real time 0.0681
--------------------------------------------
LOOP: cpu time 6.0848: real time 6.2033
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6837896E-03 (-0.2903791E-03)
number of electron 519.9999961 magnetization
augmentation part -30.0543126 magnetization
Broyden mixing:
rms(total) = 0.89536E-02 rms(broyden)= 0.89527E-02
rms(prec ) = 0.14165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.8163 2.8163 1.6554 1.6554 0.9469 0.9469 0.6248 0.4857 0.4857 0.3691
0.2886 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38733.86099584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.43643969
PAW double counting = 57076.13189733 -54818.86583678
entropy T*S EENTRO = -0.08042319
eigenvalues EBANDS = -2120.68057868
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21314495 eV
energy without entropy = -657.13272176 energy(sigma->0) = -657.18633722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.8470: real time 0.8624
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 4.7035: real time 4.7675
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1142: real time 0.1361
MIXING: cpu time 0.0731: real time 0.0733
--------------------------------------------
LOOP: cpu time 5.8434: real time 5.9448
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6477700E-03 (-0.1180739E-03)
number of electron 519.9999961 magnetization
augmentation part -30.0538611 magnetization
Broyden mixing:
rms(total) = 0.59946E-02 rms(broyden)= 0.59937E-02
rms(prec ) = 0.10239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
3.3668 2.5471 1.7380 1.7380 1.1167 1.1167 0.8146 0.5262 0.4939 0.4343
0.3709 0.2886 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38736.58871987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.38756534
PAW double counting = 57033.09192730 -54775.81950020
entropy T*S EENTRO = -0.08045529
eigenvalues EBANDS = -2118.00871122
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21379272 eV
energy without entropy = -657.13333744 energy(sigma->0) = -657.18697429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.8885: real time 0.8927
SETDIJ: cpu time 0.0753: real time 0.0752
EDDAV: cpu time 4.5329: real time 4.5922
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.1269: real time 0.1422
MIXING: cpu time 0.0696: real time 0.0695
--------------------------------------------
LOOP: cpu time 5.6959: real time 5.7746
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1158778E-02 (-0.5669914E-04)
number of electron 519.9999961 magnetization
augmentation part -30.0535398 magnetization
Broyden mixing:
rms(total) = 0.45999E-02 rms(broyden)= 0.45994E-02
rms(prec ) = 0.76806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
3.4391 2.4762 1.9482 1.9482 1.1603 1.1603 0.8777 0.6361 0.5506 0.4675
0.4140 0.3693 0.2885 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38739.12338020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.35293357
PAW double counting = 57011.12329244 -54753.84333754
entropy T*S EENTRO = -0.08046765
eigenvalues EBANDS = -2115.51735686
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21495150 eV
energy without entropy = -657.13448385 energy(sigma->0) = -657.18812895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.8194: real time 0.8192
SETDIJ: cpu time 0.1519: real time 0.1519
EDDAV: cpu time 5.3344: real time 5.3982
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.4882: real time 0.5114
MIXING: cpu time 0.5532: real time 0.5653
--------------------------------------------
LOOP: cpu time 7.3537: real time 7.4526
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1152501E-02 (-0.2934763E-04)
number of electron 519.9999961 magnetization
augmentation part -30.0533373 magnetization
Broyden mixing:
rms(total) = 0.31340E-02 rms(broyden)= 0.31336E-02
rms(prec ) = 0.56372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
3.5964 2.4423 2.4423 1.7555 1.3681 0.9925 0.9925 0.8930 0.5641 0.4731
0.4731 0.2885 0.2766 0.3690 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38740.60899262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.34172136
PAW double counting = 57018.09667747 -54760.81556594
entropy T*S EENTRO = -0.08051376
eigenvalues EBANDS = -2114.04521968
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21610400 eV
energy without entropy = -657.13559024 energy(sigma->0) = -657.18926608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 3.8747: real time 3.9276
SETDIJ: cpu time 0.0764: real time 0.0764
EDDAV: cpu time 4.9646: real time 5.0190
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1191: real time 0.1463
MIXING: cpu time 0.0737: real time 0.0736
--------------------------------------------
LOOP: cpu time 9.1112: real time 9.2456
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1411614E-02 (-0.1602232E-04)
number of electron 519.9999961 magnetization
augmentation part -30.0530822 magnetization
Broyden mixing:
rms(total) = 0.21717E-02 rms(broyden)= 0.21716E-02
rms(prec ) = 0.37128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
4.0779 2.4942 2.4942 1.6082 1.6082 1.1066 1.1066 0.8543 0.8543 0.5502
0.2766 0.2885 0.4825 0.4464 0.3716 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38742.25085402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.33184259
PAW double counting = 57021.75078084 -54764.47080868
entropy T*S EENTRO = -0.08065480
eigenvalues EBANDS = -2112.41336826
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21751561 eV
energy without entropy = -657.13686081 energy(sigma->0) = -657.19063068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.9720: real time 0.9758
SETDIJ: cpu time 0.0867: real time 0.0867
EDDAV: cpu time 4.7304: real time 4.7850
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1362: real time 0.1614
MIXING: cpu time 0.0822: real time 0.0822
--------------------------------------------
LOOP: cpu time 6.0099: real time 6.0935
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1190996E-02 (-0.1264408E-04)
number of electron 519.9999961 magnetization
augmentation part -30.0528796 magnetization
Broyden mixing:
rms(total) = 0.21219E-02 rms(broyden)= 0.21218E-02
rms(prec ) = 0.30619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
4.6662 2.5576 1.9964 1.9964 1.9739 1.2383 1.2383 0.9039 0.9039 0.2766
0.2885 0.5447 0.4888 0.4888 0.4527 0.3726 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38743.65810994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32692723
PAW double counting = 57012.19454589 -54754.91311714
entropy T*S EENTRO = -0.08056223
eigenvalues EBANDS = -2111.01376785
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21870661 eV
energy without entropy = -657.13814438 energy(sigma->0) = -657.19185253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0075: real time 1.0221
SETDIJ: cpu time 0.1120: real time 0.1119
EDDAV: cpu time 4.0901: real time 4.1360
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.1188: real time 0.1365
MIXING: cpu time 0.0816: real time 0.0817
--------------------------------------------
LOOP: cpu time 5.4138: real time 5.4921
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.8062024E-03 (-0.7349887E-05)
number of electron 519.9999961 magnetization
augmentation part -30.0528878 magnetization
Broyden mixing:
rms(total) = 0.12364E-02 rms(broyden)= 0.12362E-02
rms(prec ) = 0.16735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
5.3502 2.7100 2.7100 2.5669 1.5085 1.5085 1.0525 0.9800 0.9800 0.8599
0.5560 0.2766 0.2885 0.4836 0.4447 0.4447 0.3775 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38744.55662083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32617572
PAW double counting = 57009.81651657 -54752.53300566
entropy T*S EENTRO = -0.08062666
eigenvalues EBANDS = -2110.11883242
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.21951281 eV
energy without entropy = -657.13888616 energy(sigma->0) = -657.19263726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0356: real time 1.0366
SETDIJ: cpu time 0.0997: real time 0.0996
EDDAV: cpu time 3.5665: real time 3.6099
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.1129: real time 0.1340
MIXING: cpu time 0.0792: real time 0.0792
--------------------------------------------
LOOP: cpu time 4.8990: real time 4.9644
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5689431E-03 (-0.2967871E-05)
number of electron 519.9999961 magnetization
augmentation part -30.0530110 magnetization
Broyden mixing:
rms(total) = 0.73560E-03 rms(broyden)= 0.73555E-03
rms(prec ) = 0.10021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
6.2675 2.9296 2.4014 2.4014 1.7300 1.3091 1.3091 1.0504 1.0504 0.8159
0.8159 0.5651 0.2766 0.2885 0.4748 0.4748 0.4302 0.3770 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38744.93249948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32827932
PAW double counting = 57020.22120136 -54762.93699513
entropy T*S EENTRO = -0.08062720
eigenvalues EBANDS = -2109.74211388
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22008176 eV
energy without entropy = -657.13945456 energy(sigma->0) = -657.19320602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.7733: real time 0.7731
SETDIJ: cpu time 0.0920: real time 0.0920
EDDAV: cpu time 3.2845: real time 3.3216
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1239: real time 0.1620
MIXING: cpu time 0.2895: real time 0.2890
--------------------------------------------
LOOP: cpu time 4.5658: real time 4.6404
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1691426E-03 (-0.1002271E-05)
number of electron 519.9999961 magnetization
augmentation part -30.0529953 magnetization
Broyden mixing:
rms(total) = 0.57189E-03 rms(broyden)= 0.57185E-03
rms(prec ) = 0.75110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
6.7419 3.0544 2.4766 2.1485 2.1485 1.4337 1.4337 1.0388 1.0388 0.8517
0.8517 0.5703 0.2766 0.2885 0.4974 0.4974 0.4664 0.4359 0.3716 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.11061423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32730911
PAW double counting = 57019.61168494 -54762.32848419
entropy T*S EENTRO = -0.08061738
eigenvalues EBANDS = -2109.56414282
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22025090 eV
energy without entropy = -657.13963352 energy(sigma->0) = -657.19337844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.8217: real time 0.8217
SETDIJ: cpu time 0.0795: real time 0.0795
EDDAV: cpu time 3.8200: real time 3.8847
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.3184: real time 0.3838
MIXING: cpu time 0.2107: real time 0.2111
--------------------------------------------
LOOP: cpu time 5.2532: real time 5.3835
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.9640022E-04 (-0.4190359E-06)
number of electron 519.9999961 magnetization
augmentation part -30.0529754 magnetization
Broyden mixing:
rms(total) = 0.33607E-03 rms(broyden)= 0.33604E-03
rms(prec ) = 0.48583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
7.4728 3.2500 2.4642 2.4642 2.4479 1.5301 1.5301 1.0306 1.0306 0.9448
0.9448 0.9071 0.2766 0.2885 0.5613 0.3718 0.3773 0.4729 0.4729 0.4319
0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.20153887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32648365
PAW double counting = 57017.10983329 -54759.82746977
entropy T*S EENTRO = -0.08063062
eigenvalues EBANDS = -2109.47328957
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22034730 eV
energy without entropy = -657.13971667 energy(sigma->0) = -657.19347042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 2.3450: real time 2.3699
SETDIJ: cpu time 0.2692: real time 0.2733
EDDAV: cpu time 9.8724: real time 10.0131
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.4690: real time 0.4857
MIXING: cpu time 0.7672: real time 0.7826
--------------------------------------------
LOOP: cpu time 13.7299: real time 13.9316
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1310793E-03 (-0.6859341E-06)
number of electron 519.9999961 magnetization
augmentation part -30.0529834 magnetization
Broyden mixing:
rms(total) = 0.18088E-03 rms(broyden)= 0.18087E-03
rms(prec ) = 0.27012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
7.8085 3.4025 2.3676 2.3676 2.3722 1.5142 1.5142 1.4063 1.0853 1.0853
0.8931 0.8931 0.7690 0.2766 0.2885 0.5605 0.3717 0.3774 0.4824 0.4292
0.4633 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.27382240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32678519
PAW double counting = 57015.74604848 -54758.46389258
entropy T*S EENTRO = -0.08063302
eigenvalues EBANDS = -2109.40062557
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22047838 eV
energy without entropy = -657.13984536 energy(sigma->0) = -657.19360070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.9504: real time 0.9573
SETDIJ: cpu time 0.0983: real time 0.0983
EDDAV: cpu time 3.5283: real time 3.5997
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.1337: real time 0.1513
MIXING: cpu time 0.1238: real time 0.1238
--------------------------------------------
LOOP: cpu time 4.8378: real time 4.9336
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3518336E-04 (-0.1511446E-06)
number of electron 519.9999961 magnetization
augmentation part -30.0529985 magnetization
Broyden mixing:
rms(total) = 0.16583E-03 rms(broyden)= 0.16582E-03
rms(prec ) = 0.21999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
7.9320 3.4247 2.4848 2.4848 2.0617 2.0617 1.5270 1.5270 1.0691 1.0691
0.8875 0.8875 0.8313 0.6417 0.2766 0.2885 0.5620 0.3717 0.3774 0.4755
0.4755 0.4294 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.28292493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32710666
PAW double counting = 57016.03827032 -54758.75589054
entropy T*S EENTRO = -0.08063940
eigenvalues EBANDS = -2109.39145425
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22051356 eV
energy without entropy = -657.13987416 energy(sigma->0) = -657.19363376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.8790: real time 0.8861
SETDIJ: cpu time 0.0908: real time 0.0908
EDDAV: cpu time 3.2733: real time 3.3300
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.1311: real time 0.1527
MIXING: cpu time 0.1391: real time 0.1390
--------------------------------------------
LOOP: cpu time 4.5162: real time 4.6016
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1883062E-04 (-0.1038004E-06)
number of electron 519.9999961 magnetization
augmentation part -30.0530068 magnetization
Broyden mixing:
rms(total) = 0.10883E-03 rms(broyden)= 0.10883E-03
rms(prec ) = 0.14859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
8.1969 3.9657 3.2344 2.5237 2.5237 1.8709 1.5889 1.5889 1.4268 1.0347
1.0347 0.9249 0.9249 0.9003 0.2766 0.2885 0.5646 0.5604 0.3717 0.3774
0.4292 0.4731 0.4731 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.28783221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32715978
PAW double counting = 57016.06501490 -54758.78250051
entropy T*S EENTRO = -0.08063607
eigenvalues EBANDS = -2109.38665061
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22053239 eV
energy without entropy = -657.13989632 energy(sigma->0) = -657.19365370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.8823: real time 0.8896
SETDIJ: cpu time 0.0792: real time 0.0792
EDDAV: cpu time 3.3580: real time 3.4383
DOS: cpu time 0.0123: real time 0.0123
CHARGE: cpu time 0.1229: real time 0.1550
MIXING: cpu time 0.1288: real time 0.1288
--------------------------------------------
LOOP: cpu time 4.5845: real time 4.7042
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1689869E-04 (-0.2448096E-06)
number of electron 519.9999961 magnetization
augmentation part -30.0529985 magnetization
Broyden mixing:
rms(total) = 0.68719E-04 rms(broyden)= 0.68715E-04
rms(prec ) = 0.85145E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
8.2663 4.6386 3.1479 2.5134 2.2004 1.8125 1.8125 1.5408 1.5408 1.0529
1.0529 1.0569 0.8576 0.8576 0.7796 0.2766 0.2885 0.5749 0.5604 0.3717
0.3774 0.4295 0.4742 0.4742 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.30400952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32687950
PAW double counting = 57015.01167671 -54757.72930798
entropy T*S EENTRO = -0.08064396
eigenvalues EBANDS = -2109.37061695
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22054929 eV
energy without entropy = -657.13990533 energy(sigma->0) = -657.19366797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.8806: real time 0.8806
SETDIJ: cpu time 0.0931: real time 0.0931
EDDAV: cpu time 3.8020: real time 3.8321
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 4.7805: real time 4.8107
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5475085E-06 (-0.2536760E-07)
number of electron 519.9999961 magnetization
augmentation part -30.0529985 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25655.29712978
-Hartree energ DENC = -38745.30543621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.32690026
PAW double counting = 57015.05770632 -54757.77534386
entropy T*S EENTRO = -0.08063810
eigenvalues EBANDS = -2109.36916963
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22054984 eV
energy without entropy = -657.13991174 energy(sigma->0) = -657.19367047
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5758 2 -88.3501 3 -88.0984 4 -88.6324 5 -88.5604
6 -88.3194 7 -88.4756 8 -88.7272 9 -88.7368 10 -88.3474
11 -88.0851 12 -88.6599 13 -88.3411 14 -88.3195 15 -88.4515
16 -88.3150 17 -88.7896 18 -88.3511 19 -88.0657 20 -88.7015
21 -88.5905 22 -88.3593 23 -88.4096 24 -89.0883 25 -88.5500
26 -88.3451 27 -88.0790 28 -88.6676 29 -88.3572 30 -88.3335
31 -88.4229 32 -89.1804 33 -88.5552 34 -88.3426 35 -88.0945
36 -88.6253 37 -88.2564 38 -88.3389 39 -88.4257 40 -89.0694
41 -88.5495 42 -88.3418 43 -88.0993 44 -88.6081 45 -88.4337
46 -88.3542 47 -88.4250 48 -89.1567 49 -88.5172 50 -88.3556
51 -88.1045 52 -88.5075 53 -88.2928 54 -88.3045 55 -88.5158
56 -88.1893 57 -88.5716 58 -88.3469 59 -88.0943 60 -88.6130
61 -88.4202 62 -88.3203 63 -88.4225 64 -88.2894 65 -88.5170
66 -88.3506 67 -88.0575 68 -88.5944 69 -88.5682 70 -88.3354
71 -88.4280 72 -88.3144 73 -88.6480 74 -88.3417 75 -88.0721
76 -88.5267 77 -88.3924 78 -88.3309 79 -88.4195 80 -88.9239
81 -88.5699 82 -88.3500 83 -88.1062 84 -88.5267 85 -88.4808
86 -88.3213 87 -88.4246 88 -88.1476 89 -88.5418 90 -88.3478
91 -88.0934 92 -88.5337 93 -88.3792 94 -88.3286 95 -88.4952
96 -88.5792 97 -88.5672 98 -88.3473 99 -88.1071 100 -88.5945
101 -88.2505 102 -88.3297 103 -88.4419 104 -88.5543 105 -88.4579
106 -88.3549 107 -88.0933 108 -88.5761 109 -88.4101 110 -88.3324
111 -88.4259 112 -88.2658 113 -88.4434 114 -88.3462 115 -88.0946
116 -88.7184 117 -88.3508 118 -88.3505 119 -88.4840 120 -88.9901
121 -88.4776 122 -88.3449 123 -88.1079 124 -88.5938 125 -88.3722
126 -88.3294 127 -88.4277 128 -88.8407 129 -88.3463 130 -35.2501
131 -35.1005 132 -35.8695 133 -35.4722
E-fermi : 0.5571 XC(G=0): -5.8233 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.7645 2.00000
3 -10.6099 2.00000
4 -10.5929 2.00000
5 -10.4604 2.00000
6 -10.4261 2.00000
7 -10.1956 2.00000
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14 -9.7156 2.00000
15 -9.4910 2.00000
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25 -8.9171 2.00000
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94 -5.3740 2.00000
95 -5.2867 2.00000
96 -5.2703 2.00000
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99 -5.1979 2.00000
100 -5.0009 2.00000
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102 -4.9087 2.00000
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105 -4.5351 2.00000
106 -4.4470 2.00000
107 -4.4277 2.00000
108 -4.3636 2.00000
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110 -4.3217 2.00000
111 -4.2035 2.00000
112 -4.1639 2.00000
113 -4.1277 2.00000
114 -4.0909 2.00000
115 -3.9968 2.00000
116 -3.9538 2.00000
117 -3.8350 2.00000
118 -3.7939 2.00000
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128 -3.1188 2.00000
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133 -3.0291 2.00000
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150 -2.6125 2.00000
151 -2.5867 2.00000
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156 -2.4528 2.00000
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158 -2.3925 2.00000
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160 -2.3778 2.00000
161 -2.3437 2.00000
162 -2.3182 2.00000
163 -2.2974 2.00000
164 -2.2651 2.00000
165 -2.2391 2.00000
166 -2.1916 2.00000
167 -2.1725 2.00000
168 -2.1490 2.00000
169 -2.1239 2.00000
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171 -2.0667 2.00000
172 -2.0191 2.00000
173 -2.0052 2.00000
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175 -1.9783 2.00000
176 -1.9574 2.00000
177 -1.9287 2.00000
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180 -1.8527 2.00000
181 -1.8277 2.00000
182 -1.8065 2.00000
183 -1.6735 2.00000
184 -1.6530 2.00000
185 -1.6155 2.00000
186 -1.5694 2.00000
187 -1.5610 2.00000
188 -1.5559 2.00000
189 -1.5364 2.00000
190 -1.4936 2.00000
191 -1.4320 2.00000
192 -1.4188 2.00000
193 -1.4028 2.00000
194 -1.3835 2.00000
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196 -1.3404 2.00000
197 -1.3279 2.00000
198 -1.3255 2.00000
199 -1.3070 2.00000
200 -1.2510 2.00000
201 -1.2418 2.00000
202 -1.2093 2.00000
203 -1.1872 2.00000
204 -1.1833 2.00000
205 -1.1324 2.00000
206 -1.1049 2.00000
207 -1.0472 2.00000
208 -1.0114 2.00000
209 -0.9842 2.00000
210 -0.9712 2.00000
211 -0.9346 2.00000
212 -0.8718 2.00000
213 -0.8447 2.00000
214 -0.8215 2.00000
215 -0.7960 2.00000
216 -0.7860 2.00000
217 -0.7503 2.00000
218 -0.6570 2.00000
219 -0.6397 2.00000
220 -0.6091 2.00000
221 -0.5716 2.00000
222 -0.5442 2.00000
223 -0.5132 2.00000
224 -0.4896 2.00000
225 -0.4643 2.00000
226 -0.4562 2.00000
227 -0.3152 2.00000
228 -0.3041 2.00000
229 -0.2812 2.00000
230 -0.1735 2.00000
231 -0.1626 2.00000
232 -0.1132 2.00002
233 -0.0877 2.00005
234 -0.0635 2.00010
235 -0.0430 2.00019
236 -0.0348 2.00023
237 -0.0155 2.00039
238 -0.0118 2.00043
239 0.0165 2.00089
240 0.0263 2.00113
241 0.0713 2.00316
242 0.1083 2.00672
243 0.1387 2.01174
244 0.1584 2.01631
245 0.2088 2.03354
246 0.2669 2.05954
247 0.3029 2.07029
248 0.3069 2.07071
249 0.3396 2.06397
250 0.3581 2.04928
251 0.4019 1.96749
252 0.4108 1.94095
253 0.4280 1.87910
254 0.4289 1.87509
255 0.4330 1.85807
256 0.4505 1.77578
257 0.4674 1.68100
258 0.4773 1.61987
259 0.4894 1.53857
260 0.5063 1.41541
261 0.5280 1.24407
262 0.5669 0.91787
263 0.7186 0.01631
264 0.7721 -0.06248
265 0.8716 -0.04869
266 1.0097 -0.00625
267 1.1003 -0.00084
268 1.2170 -0.00003
269 1.2392 -0.00002
270 1.3055 -0.00000
271 1.3161 -0.00000
272 1.3522 -0.00000
273 1.3724 -0.00000
274 1.3933 -0.00000
275 1.4433 -0.00000
276 1.4699 -0.00000
277 1.4983 -0.00000
278 1.5162 -0.00000
279 1.5714 -0.00000
280 1.6726 -0.00000
281 1.8426 -0.00000
282 1.8626 -0.00000
283 2.0397 -0.00000
284 2.2003 -0.00000
285 2.2257 -0.00000
286 2.2302 -0.00000
287 2.2701 -0.00000
288 2.3017 -0.00000
289 2.3060 -0.00000
290 2.3307 -0.00000
291 2.3667 -0.00000
292 2.3901 -0.00000
293 2.3989 -0.00000
294 2.4435 -0.00000
295 2.4680 -0.00000
296 2.5422 -0.00000
297 2.6499 -0.00000
298 2.6890 -0.00000
299 2.7041 -0.00000
300 2.7400 -0.00000
301 2.7673 -0.00000
302 2.8186 -0.00000
303 2.8634 -0.00000
304 2.8759 -0.00000
305 2.8843 -0.00000
306 2.9042 -0.00000
307 2.9541 -0.00000
308 2.9651 -0.00000
309 2.9848 -0.00000
310 3.0178 -0.00000
311 3.0191 -0.00000
312 3.0267 -0.00000
313 3.0517 -0.00000
314 3.0855 -0.00000
315 3.0982 -0.00000
316 3.1250 -0.00000
317 3.1285 -0.00000
318 3.1534 -0.00000
319 3.1811 -0.00000
320 3.1836 -0.00000
321 3.2074 -0.00000
322 3.2284 -0.00000
323 3.2373 -0.00000
324 3.2603 -0.00000
325 3.2885 -0.00000
326 3.3166 -0.00000
327 3.3446 -0.00000
328 3.3837 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 0.001 -0.004 0.001 0.002
26.561 37.067 -0.003 0.001 0.001 -0.006 0.001 0.002
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0.001 0.001 -0.000 4.269 0.000 -0.001 7.960 0.000
0.001 0.001 -0.000 0.000 4.269 -0.000 0.000 7.960
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0.001 0.001 -0.001 7.960 0.000 -0.001 14.853 0.000
0.002 0.002 -0.000 0.000 7.960 -0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.692 -2.170 0.065 -0.010 -0.020 -0.019 -0.004 0.007
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0.065 -0.013 3.181 -0.054 0.021 -0.758 0.017 -0.006
-0.010 -0.009 -0.054 3.057 -0.009 0.017 -0.740 0.001
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0.007 -0.002 -0.006 0.001 -0.733 0.002 -0.000 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.3891: real time 0.3971
FORLOC: cpu time 1.0016: real time 1.0015
FORNL : cpu time 1.1330: real time 1.1334
STRESS: cpu time 3.5011: real time 3.5666
FORCOR: cpu time 3.8201: real time 3.8858
FORHAR: cpu time 3.1443: real time 3.1794
MIXING: cpu time 0.1004: real time 0.1005
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
Ewald 34471.95533 35381.17714-44197.95146 24.01766 9.87280 13.14362
Hartree 37585.09384 37941.18657-36780.97106 19.40381 3.99538 0.62983
E(xc) -1622.15819 -1623.78689 -1621.76398 -0.05318 0.09222 -0.22842
Local -78391.17617-79746.56338 74655.83582 -45.03890 -12.78224 -16.53890
n-local 5001.96778 5097.27245 4955.40306 1.02469 -0.20452 5.24822
augment -760.28388 -776.55545 -758.59971 -0.21995 0.16996 -0.53192
Kinetic 3573.22622 3637.32728 3610.06084 2.40721 -3.59736 -1.27834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.6651343 25.7676366 -22.2765639 1.5413419 -2.4537501 0.4440791
in kB -8.3532667 8.3866282 -7.2503840 0.5016627 -0.7986254 0.1445350
external PRESSURE = -2.4056741 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.112E+01 -.750E+01 -.135E+03 0.819E+00 0.839E+01 0.135E+03 0.280E+00 -.871E+00 0.259E+00 -.112E-04 0.107E-04 0.473E-04
0.124E+01 -.318E+00 0.144E+03 -.132E+01 0.331E+00 -.143E+03 0.193E-02 -.202E-02 -.460E+00 0.109E-03 0.112E-03 0.298E-04
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0.539E+01 -.302E+00 0.505E+02 -.472E+01 0.309E+00 -.508E+02 -.109E+01 -.511E-02 0.248E+00 0.501E-04 0.513E-04 0.102E-03
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0.141E+01 0.856E-01 0.143E+03 -.137E+01 -.150E+00 -.143E+03 -.470E-01 0.710E-01 -.317E+00 0.827E-04 -.242E-04 -.458E-04
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0.348E+00 -.418E+01 -.437E+02 -.288E+00 0.293E+01 0.441E+02 -.617E-01 0.125E+01 -.446E+00 -.210E-04 0.156E-04 0.757E-04
0.252E+01 -.176E+00 0.506E+02 -.245E+01 0.199E+00 -.509E+02 -.127E+00 -.227E-01 0.254E+00 0.270E-04 0.413E-04 -.723E-05
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0.225E+02 0.385E+01 -.327E+03 -.229E+02 -.397E+01 0.329E+03 0.496E+00 0.153E+00 -.152E+01 -.759E-04 -.103E-04 0.393E-04
0.597E+00 0.283E+01 -.158E+03 -.734E+00 -.302E+01 0.156E+03 -.471E-01 0.268E+00 0.195E+01 -.206E-04 -.137E-04 0.743E-04
0.143E+01 0.552E+00 0.143E+03 -.145E+01 -.458E+00 -.143E+03 0.107E-01 -.647E-01 -.365E+00 0.749E-04 -.717E-04 0.541E-04
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0.447E+02 0.218E+01 -.244E+03 -.430E+02 -.226E+01 0.244E+03 -.174E+01 0.644E-01 0.339E+00 -.797E-05 -.404E-05 -.595E-05
0.129E+00 0.956E+00 -.520E+02 -.109E+00 -.851E+00 0.519E+02 -.504E-01 -.773E-01 0.165E+00 -.233E-04 -.186E-04 0.813E-04
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-----------------------------------------------------------------------------------------------
-.910E+00 -.322E+01 -.493E+02 0.347E-12 0.128E-12 0.118E-11 0.929E+00 0.322E+01 0.493E+02 0.328E-04 0.782E-04 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97648 2.00373 12.56277 -0.024366 0.020981 0.022418
2.88201 1.92445 8.44146 -0.071950 0.010844 -0.013829
0.96187 1.92445 7.06887 -0.015133 -0.009577 -0.092798
2.91803 2.04220 13.95692 0.008482 -0.014552 -0.005232
0.96323 0.01152 11.21983 -0.021982 -0.016709 0.040410
2.88201 0.00431 9.79816 -0.419972 0.001245 -0.078411
0.96187 0.00431 5.69526 -0.009173 -0.007862 0.107197
2.09935 0.05336 14.86509 -0.102266 0.010863 -0.040690
0.98178 5.75250 12.64042 -0.025049 -0.008636 0.023230
2.88201 5.76472 8.44146 -0.001076 0.006209 -0.004793
0.96187 5.76472 7.06887 -0.018808 -0.020010 -0.013928
2.97487 5.62531 13.95705 -0.006338 0.019191 -0.001945
0.96454 3.89657 11.16243 -0.002373 -0.001881 0.021310
2.88201 3.84458 9.79816 -0.057991 0.000116 -0.062857
0.96187 3.84458 5.69526 0.038561 0.016651 0.079906
3.52215 3.82605 15.40281 0.012184 0.031515 0.006974
0.95083 9.58363 12.59349 -0.184450 0.073090 0.200634
2.88201 9.60499 8.44146 -0.007843 0.029503 0.008470
0.96187 9.60499 7.06887 0.000624 0.017800 -0.021708
2.94310 9.57653 13.88441 -0.009483 -0.006794 -0.006670
0.96354 7.65506 11.22000 -0.030680 0.027554 0.062798
2.88201 7.68485 9.79816 -0.315726 -0.045129 -0.025392
0.96187 7.68485 5.69526 -0.013371 0.017570 -0.035593
3.94855 7.61882 14.63464 0.008651 0.007475 -0.000321
0.95146 13.35094 12.50579 -0.115148 -0.059864 0.147470
2.88201 13.44526 8.44146 -0.096039 -0.001346 -0.015913
0.96187 13.44526 7.06887 -0.001638 -0.012215 -0.070930
2.86302 13.45061 13.88495 0.011340 0.000972 0.000583
0.96364 11.45366 11.14513 0.007288 -0.008970 0.030771
2.88201 11.52512 9.79816 0.024152 -0.023308 -0.097146
0.96187 11.52512 5.69526 0.020363 -0.004169 0.065710
3.94069 11.52491 14.65231 0.039085 -0.036671 -0.000665
4.78567 1.83766 12.52330 0.005481 0.001367 0.012774
6.72228 1.92445 8.44146 0.097425 -0.017510 -0.007135
4.80214 1.92445 7.06887 0.002628 0.008561 0.003716
6.74067 1.92497 13.85923 0.006792 -0.012615 0.004500
4.79811 0.01277 11.08913 0.002183 -0.000389 0.040832
6.72228 0.00431 9.79816 0.353812 -0.001945 -0.067301
4.80214 0.00431 5.69526 0.020151 -0.002525 0.010245
7.68273 15.31426 14.70208 0.020187 -0.007973 -0.011272
4.80981 5.75421 12.42942 -0.006157 -0.007645 0.013406
6.72228 5.76472 8.44146 0.020940 0.014957 -0.006377
4.80214 5.76472 7.06887 -0.028012 -0.023424 -0.076305
6.66107 5.89393 13.93000 0.003872 0.007411 0.001704
4.79461 3.78457 11.15441 0.007594 -0.009481 0.025231
6.72228 3.84458 9.79816 -0.028846 0.035308 -0.007150
4.80214 3.84458 5.69526 0.027291 0.026033 0.006406
5.75290 3.88962 14.66874 0.009117 0.000961 -0.001798
4.85349 9.62420 12.41658 0.001772 0.000364 0.010575
6.72228 9.60499 8.44146 -0.008330 -0.040592 -0.025110
4.80214 9.60499 7.06887 -0.013026 0.013673 -0.072970
6.62283 9.58758 13.96621 -0.002932 0.008080 -0.002401
4.80621 7.68674 11.10059 0.002311 -0.000002 0.031921
6.72228 7.68485 9.79816 0.365434 0.017787 -0.060672
4.80214 7.68485 5.69526 0.037303 -0.004377 0.162394
6.16156 7.71020 15.37001 -0.001605 0.006997 -0.012780
4.81434 13.54285 12.52485 0.002138 -0.004117 0.014913
6.72228 13.44526 8.44146 0.090184 -0.027557 -0.023159
4.80214 13.44526 7.06887 0.010947 0.002804 0.005397
6.69469 13.33546 13.93635 0.006944 -0.005001 -0.007390
4.80551 11.59388 11.15244 0.006232 -0.000570 0.029315
6.72228 11.52512 9.79816 0.046321 0.010212 -0.008856
4.80214 11.52512 5.69526 -0.005775 -0.017284 0.004338
6.16632 11.49232 15.32495 0.023760 0.001836 0.000102
8.66647 2.02686 12.49666 -0.006323 0.002380 0.003369
10.56255 1.92445 8.44146 -0.107056 -0.018202 -0.011642
8.64241 1.92445 7.06887 -0.010901 0.008383 -0.087044
10.51243 1.81332 13.94870 0.001041 0.007429 -0.018333
8.64202 0.00621 11.21233 0.023943 -0.000814 0.031584
10.56255 0.00431 9.79816 -0.280640 -0.016202 0.009793
8.64241 0.00431 5.69526 -0.012365 0.017430 0.078259
9.91849 15.34768 15.33232 0.008051 -0.027312 -0.083563
8.65386 5.79452 12.62986 0.000775 -0.002445 0.010172
10.56255 5.76472 8.44146 0.020801 -0.003621 0.004713
8.64241 5.76472 7.06887 -0.001012 -0.000429 -0.021906
10.65444 5.87967 13.92422 -0.029883 0.003772 -0.005244
8.64602 3.93214 11.15803 0.005105 -0.000788 0.021351
10.56255 3.84458 9.79816 0.081657 0.038328 0.010125
8.64241 3.84458 5.69526 -0.001261 -0.015372 0.035939
11.45968 3.82484 14.66622 0.072669 0.012192 -0.076835
8.63570 9.59666 12.66903 0.082316 0.046020 0.124480
10.56255 9.60499 8.44146 -0.004204 -0.049696 -0.027276
8.64241 9.60499 7.06887 0.003213 0.027491 -0.025729
10.66041 9.56998 13.96551 0.046702 0.317113 0.410419
8.63796 7.70411 11.22440 0.026950 0.016064 0.045560
10.56255 7.68485 9.79816 -0.355283 0.072884 0.015502
8.64241 7.68485 5.69526 0.004414 -0.032262 0.002471
11.14739 7.69506 15.37357 0.052040 -0.014422 -0.080123
8.64526 13.36838 12.54065 0.063728 -0.043128 0.103386
10.56255 13.44526 8.44146 -0.117507 -0.032267 -0.056419
8.64241 13.44526 7.06887 0.016029 0.048101 -0.080750
10.53338 13.47098 13.98115 0.063956 -0.234433 0.330676
8.63943 11.45999 11.17394 -0.007318 -0.011407 0.018970
10.56255 11.52512 9.79816 -0.050468 0.052308 0.053048
8.64241 11.52512 5.69526 0.013193 -0.002540 0.105604
11.20586 11.55620 15.33663 0.143681 0.117538 0.403915
12.47908 1.83467 12.57025 0.000364 0.009572 0.012986
14.40282 1.92445 8.44146 0.085538 0.004651 -0.034750
12.48268 1.92445 7.06887 0.009846 -0.000559 0.010289
14.40440 1.96780 13.94905 -0.011526 0.030334 0.082125
12.48244 0.00629 11.11519 0.001223 -0.052310 0.028984
14.40282 0.00431 9.79816 0.287297 0.026156 0.075308
12.48268 0.00431 5.69526 -0.016751 0.006077 0.020448
15.17810 0.00498 14.98244 -0.005744 -0.003169 -0.217842
12.48246 5.75142 12.41517 -0.017430 0.005881 -0.006949
14.40282 5.76472 8.44146 -0.009328 0.013826 -0.004166
12.48268 5.76472 7.06887 -0.003704 -0.010660 -0.071587
14.32978 5.66569 13.91755 -0.031615 -0.021260 0.026896
12.48786 3.76945 11.16472 -0.025216 0.017839 0.001553
14.40282 3.84458 9.79816 0.023661 -0.046210 0.019906
12.48268 3.84458 5.69526 -0.011332 0.036822 -0.002242
13.70803 3.82133 15.23845 0.048886 -0.013561 0.105891
12.45548 9.66385 12.43186 0.052968 0.108272 0.299191
14.40282 9.60499 8.44146 0.014415 0.009293 0.015731
12.48268 9.60499 7.06887 0.015856 0.019526 -0.061920
14.31627 9.68055 13.95018 -0.123950 0.347851 0.531594
12.48243 7.70099 11.10977 -0.003471 0.107166 0.141601
14.40282 7.68485 9.79816 0.302394 -0.007944 0.034025
12.48268 7.68485 5.69526 -0.001248 -0.002146 0.138823
13.36614 7.65437 14.63537 0.036059 0.114491 0.017957
12.45845 13.54761 12.57031 0.013841 -0.088340 0.144599
14.40282 13.44526 8.44146 0.101144 0.000335 -0.030918
12.48268 13.44526 7.06887 0.024949 -0.003369 0.028793
14.40603 13.40924 13.93761 -0.128111 -0.216085 0.468759
12.47724 11.62224 11.15865 0.009695 -0.000253 0.011655
14.40282 11.52512 9.79816 -0.059639 0.015093 -0.029533
12.48268 11.52512 5.69526 -0.021210 -0.037558 -0.019350
13.61814 11.63130 15.43644 -0.273291 0.063217 -0.364527
11.12148 11.53398 18.08446 -0.573222 -0.615208 -0.317199
11.77368 10.21493 18.52602 -0.254617 0.336822 -0.417552
9.62645 11.44263 18.27058 0.058743 -0.163725 0.027595
13.53017 11.91603 17.03122 0.847181 -0.429284 -1.188832
11.50954 12.45469 19.25763 0.195292 0.169091 -0.937972
-----------------------------------------------------------------------------------
total drift: 0.019208 0.007533 0.000539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.2205498388 eV
energy without entropy= -657.1399117431 energy(sigma->0) = -657.19367047
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.8799: real time 0.8807
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 234.8479: real time 238.0721
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.885 0.066 1.687
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.729 0.900 0.064 1.694
5 0.725 0.895 0.056 1.677
6 0.725 0.934 0.062 1.721
7 0.828 0.718 0.030 1.577
8 0.761 0.864 0.049 1.674
9 0.721 0.903 0.058 1.682
10 0.730 0.912 0.064 1.706
11 0.728 0.923 0.061 1.712
12 0.731 0.902 0.063 1.697
13 0.728 0.929 0.060 1.717
14 0.726 0.932 0.062 1.720
15 0.828 0.719 0.030 1.577
16 0.794 0.814 0.046 1.654
17 0.722 0.901 0.059 1.682
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.732 0.926 0.059 1.717
21 0.725 0.906 0.058 1.690
22 0.727 0.929 0.062 1.717
23 0.829 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.734 0.898 0.067 1.698
26 0.730 0.913 0.064 1.706
27 0.729 0.921 0.061 1.712
28 0.727 0.923 0.063 1.713
29 0.725 0.939 0.062 1.726
30 0.725 0.932 0.062 1.719
31 0.827 0.720 0.030 1.577
32 0.781 0.817 0.056 1.654
33 0.731 0.913 0.067 1.711
34 0.731 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.929 0.060 1.715
37 0.729 0.962 0.067 1.757
38 0.725 0.932 0.062 1.720
39 0.829 0.719 0.030 1.578
40 0.781 0.819 0.052 1.651
41 0.738 0.900 0.072 1.710
42 0.730 0.912 0.064 1.707
43 0.729 0.922 0.061 1.712
44 0.731 0.905 0.064 1.700
45 0.729 0.924 0.062 1.715
46 0.726 0.928 0.062 1.716
47 0.827 0.719 0.030 1.577
48 0.784 0.811 0.053 1.648
49 0.745 0.896 0.073 1.714
50 0.730 0.912 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.890 0.064 1.682
53 0.729 0.950 0.065 1.744
54 0.725 0.932 0.062 1.720
55 0.828 0.717 0.030 1.576
56 0.795 0.816 0.046 1.657
57 0.732 0.909 0.067 1.708
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.903 0.063 1.696
61 0.727 0.927 0.062 1.716
62 0.726 0.930 0.062 1.718
63 0.829 0.719 0.030 1.578
64 0.787 0.824 0.046 1.657
65 0.731 0.911 0.067 1.709
66 0.730 0.912 0.064 1.706
67 0.729 0.922 0.061 1.712
68 0.730 0.904 0.063 1.697
69 0.725 0.898 0.057 1.680
70 0.726 0.929 0.062 1.717
71 0.827 0.720 0.030 1.577
72 0.779 0.830 0.045 1.654
73 0.722 0.907 0.059 1.687
74 0.730 0.913 0.064 1.706
75 0.728 0.923 0.061 1.712
76 0.730 0.907 0.064 1.701
77 0.725 0.934 0.061 1.720
78 0.726 0.928 0.062 1.716
79 0.827 0.719 0.030 1.577
80 0.777 0.833 0.052 1.661
81 0.723 0.898 0.056 1.677
82 0.731 0.911 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.729 0.875 0.057 1.661
85 0.725 0.906 0.058 1.688
86 0.725 0.929 0.061 1.716
87 0.829 0.719 0.030 1.578
88 0.792 0.816 0.046 1.653
89 0.733 0.894 0.065 1.692
90 0.731 0.912 0.064 1.707
91 0.729 0.921 0.061 1.712
92 0.728 0.883 0.058 1.668
93 0.727 0.922 0.059 1.708
94 0.727 0.927 0.062 1.715
95 0.828 0.717 0.030 1.576
96 0.742 0.822 0.041 1.605
97 0.733 0.895 0.066 1.695
98 0.730 0.913 0.064 1.707
99 0.728 0.922 0.061 1.711
100 0.728 0.900 0.063 1.691
101 0.727 0.952 0.065 1.744
102 0.725 0.929 0.061 1.716
103 0.829 0.718 0.030 1.578
104 0.759 0.864 0.046 1.669
105 0.742 0.900 0.072 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.730 0.912 0.063 1.705
109 0.727 0.921 0.061 1.710
110 0.726 0.928 0.062 1.716
111 0.828 0.719 0.030 1.578
112 0.773 0.846 0.046 1.665
113 0.732 0.909 0.066 1.707
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.732 0.874 0.052 1.658
117 0.727 0.941 0.064 1.732
118 0.726 0.929 0.062 1.717
119 0.827 0.718 0.030 1.576
120 0.780 0.819 0.055 1.654
121 0.726 0.913 0.060 1.698
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.711
124 0.726 0.893 0.057 1.676
125 0.727 0.926 0.062 1.714
126 0.726 0.930 0.062 1.717
127 0.828 0.719 0.030 1.578
128 0.729 0.840 0.054 1.623
129 0.703 0.914 0.075 1.692
130 0.135 0.001 0.000 0.135
131 0.139 0.001 0.000 0.139
132 0.125 0.001 0.000 0.125
133 0.133 0.001 0.000 0.133
--------------------------------------------------
tot 96.82 113.58 7.35 217.75
total amount of memory used by VASP MPI-rank0 170283. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12472. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 307.843
User time (sec): 266.026
System time (sec): 41.817
Elapsed time (sec): 330.019
Maximum memory used (kb): 643112.
Average memory used (kb): 0.
Minor page faults: 430056
Major page faults: 0
Voluntary context switches: 9875